Combination of furosemide, gold, and dopamine as a potential therapy for breast cancer
Abstract Breast cancer is one of the leading causes of death in women worldwide. Initially, it develops in the epithelium of the ducts or lobules of the breast glandular tissues with limited growth and the potential to metastasize. It is a highly heterogeneous malignancy; however, the common molecular mechanisms could help identify new targeted drugs for treating its subtypes. This study uses computational drug repositioning approaches to explore fresh drug candidates for breast cancer treatment. We also implemented reversal gene expression and gene expression–based signatures to explore novel drug candidates computationally. The drug activity profiles and related gene expression changes were acquired from the DrugBank, PubChem, and LINCS databases, and then in silico drug screening, molecular dynamics (MD) simulation, replica exchange MD simulations, and simulated annealing molecular dynamics (SAMD) simulations were conducted to discover and verify the valid drug candidates. We have found that compounds like furosemide, gold, and dopamine showed significant outcomes. Furthermore, the expression of genes related to breast cancer was observed to be reversed by these shortlisted drugs. Therefore, we postulate that combining furosemide, gold, and dopamine would be a potential combination therapy measurement for breast cancer patients..
| Medienart: |
Artikel |
|---|
| Erscheinungsjahr: |
2023 |
|---|---|
| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:23 |
|---|---|
| Enthalten in: |
Functional & integrative genomics - 23(2023), 2 vom: 21. März |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Wang, Zhen [VerfasserIn] |
|---|
| Links: |
Volltext [lizenzpflichtig] |
|---|
| BKL: | |
|---|---|
| Themen: |
Breast cancer |
| Anmerkungen: |
© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
|---|
| doi: |
10.1007/s10142-023-01007-1 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
OLC2143911343 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | OLC2143911343 | ||
| 003 | DE-627 | ||
| 005 | 20240118092352.0 | ||
| 007 | tu | ||
| 008 | 240118s2023 xx ||||| 00| ||eng c | ||
| 024 | 7 | |a 10.1007/s10142-023-01007-1 |2 doi | |
| 035 | |a (DE-627)OLC2143911343 | ||
| 035 | |a (DE-He213)s10142-023-01007-1-p | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 082 | 0 | 4 | |a 570 |a 610 |q VZ |
| 084 | |a 12 |2 ssgn | ||
| 084 | |a 42.13$jMolekularbiologie |2 bkl | ||
| 084 | |a 44.48$jMedizinische Genetik |2 bkl | ||
| 100 | 1 | |a Wang, Zhen |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Combination of furosemide, gold, and dopamine as a potential therapy for breast cancer |
| 264 | 1 | |c 2023 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ohne Hilfsmittel zu benutzen |b n |2 rdamedia | ||
| 338 | |a Band |b nc |2 rdacarrier | ||
| 500 | |a © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. | ||
| 520 | |a Abstract Breast cancer is one of the leading causes of death in women worldwide. Initially, it develops in the epithelium of the ducts or lobules of the breast glandular tissues with limited growth and the potential to metastasize. It is a highly heterogeneous malignancy; however, the common molecular mechanisms could help identify new targeted drugs for treating its subtypes. This study uses computational drug repositioning approaches to explore fresh drug candidates for breast cancer treatment. We also implemented reversal gene expression and gene expression–based signatures to explore novel drug candidates computationally. The drug activity profiles and related gene expression changes were acquired from the DrugBank, PubChem, and LINCS databases, and then in silico drug screening, molecular dynamics (MD) simulation, replica exchange MD simulations, and simulated annealing molecular dynamics (SAMD) simulations were conducted to discover and verify the valid drug candidates. We have found that compounds like furosemide, gold, and dopamine showed significant outcomes. Furthermore, the expression of genes related to breast cancer was observed to be reversed by these shortlisted drugs. Therefore, we postulate that combining furosemide, gold, and dopamine would be a potential combination therapy measurement for breast cancer patients. | ||
| 650 | 4 | |a Breast cancer | |
| 650 | 4 | |a Nanoparticles | |
| 650 | 4 | |a Drug combination | |
| 650 | 4 | |a Drug repositioning | |
| 650 | 4 | |a MD Simulation | |
| 700 | 1 | |a Mehmood, Aamir |4 aut | |
| 700 | 1 | |a Yao, Jia |4 aut | |
| 700 | 1 | |a Zhang, Hui |4 aut | |
| 700 | 1 | |a Wang, Li |4 aut | |
| 700 | 1 | |a Al-Shehri, Mohammed |4 aut | |
| 700 | 1 | |a Kaushik, Aman Chandra |4 aut | |
| 700 | 1 | |a Wei, Dong-Qing |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Functional & integrative genomics |d Springer Berlin Heidelberg, 2000 |g 23(2023), 2 vom: 21. März |w (DE-627)316290211 |w (DE-600)2014670-X |w (DE-576)093980922 |x 1438-793X |7 nnns |
| 773 | 1 | 8 | |g volume:23 |g year:2023 |g number:2 |g day:21 |g month:03 |
| 856 | 4 | 1 | |u https://doi.org/10.1007/s10142-023-01007-1 |z lizenzpflichtig |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a SYSFLAG_A | ||
| 912 | |a GBV_OLC | ||
| 936 | b | k | |a 42.13$jMolekularbiologie |q VZ |0 106410458 |0 (DE-625)106410458 |
| 936 | b | k | |a 44.48$jMedizinische Genetik |q VZ |0 106409026 |0 (DE-625)106409026 |
| 951 | |a AR | ||
| 952 | |d 23 |j 2023 |e 2 |b 21 |c 03 | ||